MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02398000

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

OC(C(=O)N1CC(N(CC1)c1ncccc1)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25N3O2/c1-19-18-26(16-17-27(19)22-14-8-9-15-25-22)23(28)24(29,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,19,29H,16-18H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.022 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -4.2413	SlogP: 3.3663	Reactive groups: 0

Topological Properties
Globularity: 0.139615	Sterimol/B1: 2.12924	Sterimol/B2: 3.44166	Sterimol/B3: 5.94408
Sterimol/B4: 7.59642	Sterimol/L: 17.2607

Surface and Volume Properties
Accessible surface: 643.609	Positive charged surface: 416.533	Negative charged surface: 227.076	Volume: 382.375
Hydrophobic surface: 578.389	Hydrophilic surface: 65.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.